N-(3-cyano-4-fluorophenyl)-12-hydroxy-14-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

C18H18FN5O2S — CID 155341307

About N-(3-cyano-4-fluorophenyl)-12-hydroxy-14-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide

N-(3-cyano-4-fluorophenyl)-12-hydroxy-14-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (PubChem CID 155341307) has the molecular formula C18H18FN5O2S and a molecular weight of 387.44 g/mol. Its IUPAC name is N-(3-cyano-4-fluorophenyl)-12-hydroxy-14-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

Molecular Properties

• Compound Name: N-(3-cyano-4-fluorophenyl)-12-hydroxy-14-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• PubChem CID: 155341307
• Molecular Formula: C18H18FN5O2S
• Molecular Weight: 387.44 g/mol
• Exact Mass: 387.12
• IUPAC Name: N-(3-cyano-4-fluorophenyl)-12-hydroxy-14-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide
• SMILES: N#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)SCC(O)CC4)ccc1F
• InChI: InChI=1S/C18H18FN5O2S/c19-15-2-1-12(7-11(15)8-20)21-18(26)23-5-4-16-14(9-23)17-24(22-16)6-3-13(25)10-27-17/h1-2,7,13,25H,3-6,9-10H2,(H,21,26)
• InChIKey: UEIOLFVDAZFFIW-UHFFFAOYSA-N
• XLogP: 2.34
• TPSA: 94.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 1
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.44
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-(3-cyano-4-fluorophenyl)-12-hydroxy-14-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The IUPAC name of N-(3-cyano-4-fluorophenyl)-12-hydroxy-14-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide (CID 155341307) is N-(3-cyano-4-fluorophenyl)-12-hydroxy-14-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide.

What is the SMILES notation for N-(3-cyano-4-fluorophenyl)-12-hydroxy-14-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The canonical SMILES for N-(3-cyano-4-fluorophenyl)-12-hydroxy-14-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is N#Cc1cc(NC(=O)N2CCc3nn4c(c3C2)SCC(O)CC4)ccc1F.

What is the InChIKey of N-(3-cyano-4-fluorophenyl)-12-hydroxy-14-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

The InChIKey is UEIOLFVDAZFFIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN5O2S/c19-15-2-1-12(7-11(15)8-20)21-18(26)23-5-4-16-14(9-23)17-24(22-16)6-3-13(25)10-27-17/h1-2,7,13,25H,3-6,9-10H2,(H,21,26).

What are the key properties of N-(3-cyano-4-fluorophenyl)-12-hydroxy-14-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide?

N-(3-cyano-4-fluorophenyl)-12-hydroxy-14-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide has a molecular weight of 387.44 g/mol, XLogP of 2.34, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-cyano-4-fluorophenyl)-12-hydroxy-14-thia-4,8,9-triazatricyclo[7.5.0.02,7]tetradeca-1,7-diene-4-carboxamide is sourced from PubChem (CID 155341307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).